1-(4-cyclohexylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea

• ChemBase编号: 768412
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N(CC1CN(C(=O)C1)CC)C)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)Nc1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-24-15-16(13-20(24)25)14-23(2)21(26)22-19-11-9-18(10-12-19)17-7-5-4-6-8-17/h9-12,16-17H,3-8,13-15H2,1-2H3,(H,22,26)
• InChIKey: NDBQFIIZKARKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(4-cyclohexylphenyl)-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-3-methylurea
• 别名: N'-(4-cyclohexylphenyl)-N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.733361
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9290547
• LogD (pH = 7.4): 2.9290545
• Log P: 2.9290547
• 摩尔折射率: 105.5261 cm^3
• 极化性: 39.954033 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5